![CAS 864825-84-3 2-Propenoic acid, 3-[4-(aminocarbonyl)-2,6-dimethylphenyl]-2-[[(1,1-dimethylethoxy)carbonyl]amino]-, methyl ester, (2Z)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/864825-84-3.gif)
CAS RN: 864825-84-3
2-Propenoic acid, 3-[4-(aminocarbonyl)-2,6-dimethylphenyl]-2-[[(1,1-dimethylethoxy)carbonyl]amino]-, methyl ester, (2Z)-
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260606 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS864825-84-3
- Purity/Analytical Methods: >99.0%
864825-84-3 / methyl (Z)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
Basic Information
CAS
864825-84-3
Multi CAS
Yes
Molecular Formula
C18H24N2O5
Molecular Weight
348.400000
Exact Mass
348.168522
InChI
InChI=1S/C18H24N2O5/c1-10-7-12(15(19)21)8-11(2)13(10)9-14(16(22)24-6)20-17(23)25-18(3,4)5/h7-9H,1-6H3,(H2,19,21)(H,20,23)/b14-9-
InChIKey
JTRKHURHLHATAD-ZROIWOOFSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.39
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
93.8
TPSA
107.72
LogP / Solubility
WLOGP
2.44
MLOGP
2.17
XLogP3
2.6
Consensus LogP
2.4
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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